methyl 9-(2-cyanoanilino)-9-oxononanoate

C17H22N2O3 — CID 169087837

IUPACmethyl 9-(2-cyanoanilino)-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H22N2O3/c1-22-17(21)12-6-4-2-3-5-11-16(20)19-15-10-8-7-9-14(15)13-18/h7-10H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyTXWZHNFJIBHGDC-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.40
Rot. Bonds9

About methyl 9-(2-cyanoanilino)-9-oxononanoate

methyl 9-(2-cyanoanilino)-9-oxononanoate (PubChem CID 169087837) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 9-(2-cyanoanilino)-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-(2-cyanoanilino)-9-oxononanoate
PubChem CID169087837
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 9-(2-cyanoanilino)-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C17H22N2O3/c1-22-17(21)12-6-4-2-3-5-11-16(20)19-15-10-8-7-9-14(15)13-18/h7-10H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyTXWZHNFJIBHGDC-UHFFFAOYSA-N
XLogP3.40
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanophenyl)-4-hexoxybutanamide
CID 43128141
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248
N-(2-cyanophenyl)-4-[3-methoxypropyl(methyl)amino]butanamide
CID 62985534
N-(2-cyanophenyl)-4-(2-methoxyethylsulfonyl)butanamide
CID 64690595
N-(2-cyanophenyl)-4-propan-2-ylsulfonylbutanamide
CID 64692660
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
CID 113001850
N-(2-cyanophenyl)-4-(2-fluorophenoxy)butanamide
CID 43824295
N-(2-cyanophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107199658
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108826809

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2-cyanoanilino)-9-oxononanoate?
The IUPAC name of methyl 9-(2-cyanoanilino)-9-oxononanoate (CID 169087837) is methyl 9-(2-cyanoanilino)-9-oxononanoate.
What is the SMILES notation for methyl 9-(2-cyanoanilino)-9-oxononanoate?
The canonical SMILES for methyl 9-(2-cyanoanilino)-9-oxononanoate is COC(=O)CCCCCCCC(=O)Nc1ccccc1C#N.
What is the InChIKey of methyl 9-(2-cyanoanilino)-9-oxononanoate?
The InChIKey is TXWZHNFJIBHGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-17(21)12-6-4-2-3-5-11-16(20)19-15-10-8-7-9-14(15)13-18/h7-10H,2-6,11-12H2,1H3,(H,19,20).
What are the key properties of methyl 9-(2-cyanoanilino)-9-oxononanoate?
methyl 9-(2-cyanoanilino)-9-oxononanoate has a molecular weight of 302.37 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-cyanoanilino)-9-oxononanoate is sourced from PubChem (CID 169087837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).